Compound Detail
CHEMBL3134423
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O=C(N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
Basic Information
| ChEMBL ID | CHEMBL3134423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKGVUWHGRYRYNE-BMNRKXRESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
4.27
ALogP
7
HBA
4
HBD
166.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | EC50 | 5.01 | 5.01 | 9800.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | EC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | EC50 | = | 9800.0 | nM | 5.01 | Inhibition of FITC-9mer Nrf2 peptide amide/Keap1 Kelch domain (unknown origin) i... | - |
| Keap1/Nrf2 | EC50 | = | 9800.0 | nM | 5.01 | Inhibition of Keap1 (unknown origin) interaction to Nrf2 | 26348784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31411465 | 10.1021/acs.jmedchem.9b00723 | Kelch-like ECH-associated protein 1 | 7 |
| - | 10.1039/C3MD00240C | HepG2 | 3 |
| 31411465 | 10.1021/acs.jmedchem.9b00723 | No relevant target | 3 |
| - | 10.1039/C3MD00240C | Kelch-like ECH-associated protein 1 | 1 |
| 26348784 | 10.1021/acs.jmedchem.5b00602 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine